In-Silico Structure Database (LMISSD)
Common Name
PE(13:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-tridecanoyl-2-(14-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AG0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
737.463172
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
SKQBVXGTHZEGKG-POGHWJAMSA-N
InChi (Click to copy)
InChI=1S/C40H68NO9P/c1-3-5-7-9-11-12-16-19-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41)50-40(44)32-28-24-20-17-14-13-15-18-22-26-30-37(42)29-25-21-10-8-6-4-2/h6,8,13-14,18,20-22,24-26,30,37-38,42H,3-5,7,9-12,15-17,19,23,27-29,31-36,41H2,1-2H3,(H,45,46)/b8-6-,14-13-,22-18-,24-20-,25-21-,30-26+/t37?,38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCC)=O